2-(5-ethyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

• ChemBase编号: 647596
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Cc1coc2c1cc(CC)cc2
• InChI: InChI=1S/C20H28N2O3/c1-2-15-6-7-19-18(11-15)16(14-25-19)12-20(24)21-8-10-22-9-4-3-5-17(22)13-23/h6-7,11,14,17,23H,2-5,8-10,12-13H2,1H3,(H,21,24)
• InChIKey: STLHAJXHDGSQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(5-ethyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• 别名: 2-(5-ethyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.008701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2644903
• LogD (pH = 7.4): 1.5096065
• Log P: 2.3835168
• 摩尔折射率: 98.6914 cm^3
• 极化性: 39.35036 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.15
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7